Evolutionary and genetic methods in drug design

Genetic algorithms in search, optimization, and machine learning

1989 • 49,726 citations

Adaptation in natural and artificial systems

1975 • 36,178 citations

Adaptation in Natural and Artificial Systems

1992 • 14,282 citations

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

1988 • 3,852 citations

Artificial Intelligence through Simulated Evolution

1966 • 2,850 citations

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

1995 • 1,514 citations

Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships

1994 • 960 citations

Quantitative approach to biochemical structure-activity relationships

1969 • 897 citations

Genetic algorithms as a strategy for feature selection

1992 • 771 citations

Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming

1995 • 667 citations

A genetic algorithm for flexible molecular overlay and pharmacophore elucidation

1995 • 385 citations

Computational Methods to Predict Binding Free Energy in Ligand-Receptor Complexes

1995 • 345 citations

Computer-Aided Molecular Design

1987 • 324 citations

Flexible ligand docking using a genetic algorithm

1995 • 269 citations

Variable Selection in QSAR Studies. I. An Evolutionary Algorithm

1994 • 265 citations

Evolutionary Optimization in Quantitative Structure−Activity Relationship: An Application of Genetic Neural Networks

1996 • 260 citations

Variable Selection in QSAR Studies. II. A Highly Efficient Combination of Systematic Search and Evolution

1994 • 237 citations

Genetic algorithms in chemistry

1993 • 212 citations

Computer-assisted drug design

1985 • 208 citations

Optimization of the Biological Activity of Combinatorial Compound Libraries by a Genetic Algorithm

1995 • 197 citations

Computer-Assisted Drug Design

1979 • 186 citations

Using a Genetic Algorithm To Suggest Combinatorial Libraries

1995 • 178 citations

The rational design of amino acid sequences by artificial neural networks and simulated molecular evolution: de novo design of an idealized leader peptidase cleavage site

1994 • 156 citations

A Fast Algorithm For Selecting Sets Of Dissimilar Molecules From Large Chemical Databases

1995 • 128 citations

Structure-activity relationships of antifilarial antimycin analogs: a multivariate pattern recognition study

1990 • 127 citations

A genetic algorithm for the automated generation of molecules within constraints

1995 • 115 citations

Flexible ligand docking without parameter adjustment across four ligand–receptor complexes

1995 • 112 citations

Genetic algorithms in molecular recognition and design

1995 • 112 citations

Application of Genetic Algorithms to Combinatorial Synthesis: A Computational Approach to Lead Identification and Lead Optimization^,

1996 • 107 citations

Genetic algorithm: a new approach to the prediction of the structure of molecular clusters

1993 • 106 citations

Conformational searching methods for small molecules. II. Genetic algorithm approach

1993 • 106 citations

Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships

1994 • 105 citations

Docking small-molecule ligands into active sites

1995 • 97 citations

Genetically Evolved Receptor Models: A Computational Approach to Construction of Receptor Models

1994 • 93 citations

Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational-searching algorithms for flexible searching

1994 • 91 citations

Trends in QSAR and Molecular Modelling 92

1993 • 91 citations

Molecular recognition using a binary genetic search algorithm

1993 • 89 citations

Similarity Searching in Files of Three-Dimensional Chemical Structures. Alignment of Molecular Electrostatic Potential Fields with a Genetic Algorithm

1996 • 72 citations

Application of genetic algorithms in molecular modeling

1994 • 71 citations

Conformational analysis of a dinucleotide photodimer with the aid of the genetic algorithm

1992 • 70 citations

A genetic algorithm based method for docking flexible molecules

1994 • 63 citations

PRO_LIGAND: An approach to de novo molecular design. 3. A genetic algorithm for structure refinement

1995 • 63 citations

A comparison of a direct search method and a genetic algorithm for conformational searching

1996 • 62 citations

New approaches in molecular structure prediction

1996 • 61 citations

Docking flexible molecules: A case study of three proteins

1995 • 59 citations

Matching two-dimensional chemical graphs using genetic algorithms

1994 • 42 citations

Application of genetic algorithms in the field of constitutional similarity

1992 • 33 citations

The NCI Drug Information System. 1. System overview

1986 • 26 citations

The Determination of Maximum Common Substructures by a Genetic Algorithm: Application in Synthesis Design and for the Structural Analysis of Biological Activity

1994 • 26 citations

The chemical information system and spectral databases

1985 • 24 citations

Genetic algorithms for docking of actinomycin D and deoxyguanosine molecules with comparison to the crystal structure of actinomycin D-deoxyguanosine complex

1994 • 21 citations

Computer-Aided Molecular Design

1996 • 19 citations

A genetic algorithm-based protocol for docking ensembles of small ligands using experimental restraints

1995 • 10 citations

Game: Genetic algorithm for minimization of energy, an interactive program for three-dimensional intermolecular interactions

1994 • 8 citations

Beilstein Current Facts in Chemistry: a large chemical database on CD-ROM

1992 • 3 citations